PhytoHub: Showing entry for 4-Ethylbenzoic acid

4-Ethylbenzoic acid

Identification

PhytoHub ID

PHUB001132

Name

4-Ethylbenzoic acid

Systematic Name

4-Ethylbenzoic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

150.177

Monoisotopic Mass

150.068079562

Chemical Formula

C₉H₁₀O₂

IUPAC Name

4-ethylbenzoic acid

InChI Key

ZQVKTHRQIXSMGY-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

SMILES

CCC1=CC=C(C=C1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.32e-01 g/l
LogS (ALOGPS): -2.31
LogP (ALOGPS): 2.77
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 37.3
Refractivity: 42.9564
Polarizability: 16.132197001728564
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): Not Available
pKa (strongest acidic): 4.249424669368699
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 90074
PubChem: 12086
Chemistry Dashboard: DTXSID3073212
Phenol-Explorer: 1061
FooDB (Compounds): FDB022844
PeakForestCompound: 000779

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Benzoic acids
Alternative Parent Names: ["Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,1.286959905);(49.00727602,1.098539064);(51.02292522,2.036382468);(64.03074982,1.223458328);(65.03857442,3.74297974);(67.05422362,1.737742499);(67.98927962,1.02961738);(75.02292522,1.367923382);(77.03857442,1.36023528);(91.05422362,7.159873329);(102.046399,2.852401107);(103.0542236,3.676171961);(104.0620482,5.036406307);(105.0698728,3.785035815);(106.0776974,5.181703178);(107.0127534,1.93359067);(109.0284026,1.105446487);(115.0542236,1.879744008);(117.0334885,3.71247248);(122.0362272,3.178647913);(123.0440518,1.640573363);(124.0518764,1.380593572);(125.059701,1.330598107);(132.0569623,6.264202495);(133.0647869,4.778158184);(134.0362272,3.084229763);(135.0440518,12.02001886);(136.0474479,1.098044322);(149.059701,2.72940845);(150.0675256,10.2347143);(151.0709299,1.054127285)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.693196204);(59.03115062,1.860450376);(65.03857442,2.071440752);(71.03115062,1.676609775);(73.04679982,11.01718384);(74.04796012,0.9426989567);(74.05462442,0.9242588365);(75.02606472,2.10916357);(75.06244902,0.9697613297);(89.04171392,4.208159228);(91.05422362,3.571948771);(101.0385744,1.122576356);(104.0620482,1.379962963);(105.0334885,1.237186583);(105.0698728,2.182387969);(106.0776974,1.444773917);(117.0334885,1.167644833);(132.0569623,0.9507180206);(133.0647869,6.368699158);(135.0440518,0.983302665);(149.059701,2.072913666);(150.0675256,1.467065118);(151.0753502,1.303911781);(179.0522772,0.961630644);(193.0679264,0.953718453);(194.075751,1.216425898);(205.1043107,1.085268053);(206.075751,1.440934225);(207.0835756,8.739947526);(208.085887,1.544938776);(222.1070494,1.850891924)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.7879827505);(44.99710422,0.9069848794);(49.00727602,0.7632139471);(51.02292522,1.432198302);(64.03074982,0.8622321483);(65.03857442,2.645325948);(67.05422362,1.236639544);(75.02292522,0.9635596117);(77.03857442,0.97816172);(91.05422362,4.999269356);(102.046399,2.010229428);(103.0542236,2.590781865);(104.0620482,3.549406899);(105.0698728,2.667503656);(106.0776974,3.651004827);(107.0127534,1.349148792);(109.0284026,0.7745152276);(115.0542236,0.9370006326);(117.0334885,2.6926689);(122.0362272,2.239928145);(123.0440518,1.156193932);(124.0518764,0.9729731979);(125.059701,0.9377388983);(132.0569623,4.653575082);(133.0647869,3.437858271);(134.0362272,2.173610653);(135.0440518,8.370465527);(136.0474479,0.7646528893);(149.059701,1.923550364);(150.0675256,7.194980082);(151.0709299,0.7410490024)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.7879827505);(44.99710422,0.9069848794);(49.00727602,0.7632139471);(51.02292522,1.432198302);(64.03074982,0.8622321483);(65.03857442,2.645325948);(67.05422362,1.236639544);(75.02292522,0.9635596117);(77.03857442,0.97816172);(91.05422362,4.999269356);(102.046399,2.010229428);(103.0542236,2.590781865);(104.0620482,3.549406899);(105.0698728,2.667503656);(106.0776974,3.651004827);(107.0127534,1.349148792);(109.0284026,0.7745152276);(115.0542236,0.9370006326);(117.0334885,2.6926689);(122.0362272,2.239928145);(123.0440518,1.156193932);(124.0518764,0.9729731979);(125.059701,0.9377388983);(132.0569623,4.653575082);(133.0647869,3.437858271);(134.0362272,2.173610653);(135.0440518,8.370465527);(136.0474479,0.7646528893);(149.059701,1.923550364);(150.0675256,7.194980082);(151.0709299,0.7410490024)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(76.0,32.689);(77.0,14.556);(78.0,100.0);(79.0,44.755);(102.0,11.66);(103.0,3.711);(104.0,14.155);(105.0,6.571);(132.0,5.319)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(50.0,17.931);(64.0,7.434);(76.0,100.0);(77.0,41.899);(78.0,43.418);(79.0,19.502);(89.0,4.397);(90.0,6.52);(91.0,5.171);(102.0,7.49);(103.0,4.936)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0492216353);(29.03912516,0.0753614608);(41.03912516,0.0735304214);(43.05477522,0.0954879068);(51.0234751,0.0853873328);(53.03912516,0.1077428193);(55.05477522,0.0750614153);(65.03912516,0.0239417105);(67.05477522,0.0253653325);(77.03912516,0.0288421333);(79.05477522,0.1672303207);(89.03912516,0.2483460156);(91.01838972,0.0169549418);(91.05477522,0.1519530072);(93.03403978,0.023973657);(97.0289544,0.0625123441);(101.0602545,0.0140882547);(103.0547752,1.926460629);(105.0340398,0.0159104271);(105.0704253,15.55850314);(107.0496898,0.1402880502);(107.0860754,2.233329957);(109.0289544,0.0540406572);(111.0446045,0.0654348942);(117.0340398,0.0142480395);(121.0289544,0.0164951299);(123.0446045,0.8212241873);(125.0602545,0.0780512782);(133.0653399,37.66474031);(135.0446045,0.1006040153);(151.0759046,39.98566857)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.1658276222);(29.03912516,0.3803213047);(41.03912516,0.2454346512);(43.05477522,0.3013591787);(51.0234751,0.1578268982);(53.03912516,0.310767504);(55.05477522,0.1329320336);(65.03912516,0.3888655726);(67.05477522,0.1299982304);(75.0234751,0.220253075);(77.03912516,0.5425856024);(79.05477522,1.788042149);(81.07042529,0.1272439711);(89.03912516,0.5501067842);(91.01838972,0.1686812911);(91.05477522,0.7558003419);(93.03403978,0.1930226323);(97.0289544,0.0652492565);(103.0183897,0.1958951968);(103.0547752,3.087458304);(105.0340398,0.2101720442);(105.0704253,28.86690161);(107.0496898,0.7868018668);(107.0860754,4.994456442);(109.0289544,0.1071790265);(111.0446045,0.1050707675);(123.0446045,0.7334228625);(125.0602545,0.2662102084);(133.0653399,40.54432683);(135.0446045,0.1539368034);(151.0759046,13.32384994)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.6613911184);(29.03912516,0.1890827669);(41.03912516,1.302406469);(43.01838972,0.2606659797);(43.05477522,0.8119248563);(45.03403978,0.1597229763);(51.0234751,6.405388621);(53.03912516,3.607196312);(55.05477522,1.357548726);(65.03912516,2.79533743);(67.05477522,1.117016006);(75.0234751,0.7068608677);(77.03912516,8.758892804);(79.05477522,9.977895706);(81.03403978,0.2598048978);(81.07042529,0.9101755521);(89.03912516,12.66369793);(91.01838972,0.5971257671);(91.05477522,7.166927714);(93.03403978,0.7522976386);(101.0602545,0.197380449);(103.0547752,8.906689333);(105.0340398,0.398938139);(105.0704253,15.25557327);(107.0496898,0.7912649791);(107.0860754,3.812230176);(121.0289544,0.2190613986);(123.0446045,0.2892614331);(125.0602545,0.2258440586);(133.0653399,9.069677645);(151.0759046,0.3727189747)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0009276287);(27.0234751,0.0044092832);(41.03912516,0.0181647749);(44.99765427,0.1310105786);(47.01330434,0.0222291856);(51.0234751,0.0111209094);(53.03912516,0.0533696635);(59.01330434,0.0297480122);(63.0234751,0.0028862295);(65.00273965,0.0016551046);(65.03912516,0.0054576739);(68.99765427,0.0255089957);(71.01330434,0.0113708432);(75.0234751,0.0014389407);(77.03912516,0.0775818692);(79.05477522,0.0366005912);(83.01330434,0.0059072291);(85.0289544,0.0025260007);(87.0234751,0.0035169998);(89.03912516,0.0162523651);(95.01330434,0.0467206353);(101.0391252,0.2004878208);(103.0547752,0.615419094);(105.0340398,0.0082416144);(105.0704253,27.20423888);(109.0289544,0.0164812818);(121.0289544,0.2388918682);(123.0446045,0.061833116);(131.0496898,5.347422192);(133.0289544,0.1255257962);(149.0602545,65.67305482)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(27.0234751,0.0311984075);(39.0234751,0.0086681474);(41.03912516,0.1115930841);(44.99765427,0.3746649473);(47.01330434,0.0482925861);(51.0234751,0.0420979705);(53.03912516,0.0742487902);(59.01330434,0.0094584965);(63.0234751,0.0485917155);(65.00273965,0.0130693382);(65.03912516,0.084164994);(68.99765427,0.0195688409);(71.01330434,0.0107093838);(75.0234751,0.054245594);(77.03912516,1.505363683);(79.05477522,0.371913693);(83.01330434,0.0296764002);(85.0289544,0.0107880534);(87.0234751,0.0108215896);(89.03912516,0.1408767226);(95.01330434,0.0436427167);(101.0391252,0.7832320963);(103.0547752,2.614194478);(105.0340398,0.1415478657);(105.0704253,52.29383513);(109.0289544,0.0816572116);(121.0289544,0.6110084323);(123.0446045,0.0884935894);(131.0496898,7.360051849);(133.0289544,0.5926959184);(149.0602545,32.38962828)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.1633133341);(27.0234751,0.4288374222);(39.0234751,0.3200312203);(41.03912516,0.410596154);(44.99765427,5.803105538);(47.01330434,0.3853086074);(51.0234751,1.119161025);(53.03912516,1.232334422);(59.01330434,0.2208237652);(63.0234751,1.115848275);(65.00273965,0.476562518);(65.03912516,0.4017127179);(68.99765427,0.7241937744);(71.01330434,0.18326988);(75.0234751,1.866590016);(77.03912516,10.09164656);(79.05477522,5.32237343);(85.0289544,0.3132358248);(87.0234751,1.399779949);(89.03912516,5.461359787);(95.01330434,0.2011896335);(101.0391252,5.736115259);(103.0547752,5.726689161);(105.0340398,0.580596769);(105.0704253,36.71376734);(109.0289544,0.1987077278);(121.0289544,1.373525666);(123.0446045,0.5803761964);(131.0496898,6.10633175);(133.0289544,0.6846791786);(149.0602545,4.657937093)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.06988,21.4);(105.06988,21.4);(105.06988,21.4);(105.06988,21.4);(107.08553,32.16);(107.08553,32.16);(107.08553,32.16);(107.08553,32.16);(133.06479,68.36);(133.06479,68.36);(133.06479,68.36);(133.06479,68.36);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(79.05423,15.53);(79.05423,15.53);(79.05423,15.53);(91.05423,13.16);(91.05423,13.16);(91.05423,13.16);(105.03349,25.26);(105.03349,25.26);(105.06988,69.64);(105.06988,69.64);(105.06988,69.64);(105.06988,69.64);(107.04914,41.59);(107.04914,41.59);(107.08553,13.2);(107.08553,13.2);(107.08553,13.2);(107.08553,13.2);(115.05423,16.78);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(151.07536,22.76);(151.07536,22.76);(151.07536,22.76);(151.07536,22.76)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,53.39);(51.02293,77.1);(53.03858,25.1);(55.05423,26.82);(63.02293,49.92);(65.03858,71.1);(65.03858,71.1);(75.02293,88.18);(75.02293,88.18);(77.03858,100.0);(77.03858,100.0);(79.05423,90.98);(79.05423,90.98);(79.05423,90.98);(81.06988,22.5);(81.06988,22.5);(89.03858,29.48);(89.03858,29.48);(89.03858,29.48);(91.05423,34.41);(91.05423,34.41);(91.05423,34.41);(103.05423,49.76);(103.05423,49.76);(103.05423,49.76);(103.05423,49.76);(105.06988,66.46);(105.06988,66.46);(105.06988,66.46);(105.06988,66.46)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(149.0608,100.0);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(77.03967,45.89);(77.03967,45.89);(105.07097,100.0);(105.07097,100.0);(105.07097,100.0);(105.07097,100.0);(149.0608,44.84);(149.0608,44.84);(149.0608,44.84);(149.0608,44.84)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.9982,32.92);(51.02402,20.93);(77.03967,100.0);(77.03967,100.0);(79.05532,8.17);(79.05532,8.17);(79.05532,8.17);(105.07097,14.11);(105.07097,14.11);(105.07097,14.11);(105.07097,14.11)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Quercetin		4-Ethylbenzoic acid	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₂	150.068079562		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4-Ethylbenzoic acid